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All results from a given calculation for CH2CHNH2 (aminoethene)

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-133.534373
Energy at 298.15K-133.539802
HF Energy-133.081295
Nuclear repulsion energy71.359109
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3750 3527 21.16      
2 A 3626 3411 14.31      
3 A 3355 3155 9.49      
4 A 3261 3067 7.72      
5 A 3242 3050 7.39      
6 A 1739 1636 147.39      
7 A 1685 1585 27.87      
8 A 1488 1400 3.37      
9 A 1359 1278 10.97      
10 A 1310 1232 39.79      
11 A 1092 1027 15.62      
12 A 1002 943 36.08      
13 A 976 918 4.64      
14 A 775 729 76.36      
15 A 735 691 108.34      
16 A 638 600 221.15      
17 A 466 439 3.32      
18 A 343 323 50.10      

Unscaled Zero Point Vibrational Energy (zpe) 15420.1 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 14504.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-31+G**
ABC
1.87078 0.33325 0.28537

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.252 -0.200 0.016
C2 0.068 0.437 0.001
N3 -1.188 -0.171 -0.090
H4 1.319 -1.280 0.023
H5 2.170 0.365 0.001
H6 0.030 1.520 -0.017
H7 -1.193 -1.155 0.138
H8 -1.931 0.322 0.382

Atom - Atom Distances (Å)
  C1 C2 N3 H4 H5 H6 H7 H8
C11.34432.44221.08201.07832.11062.62793.2465
C21.34431.39872.12462.10261.08372.03662.0391
N32.44221.39872.74363.40132.08491.01071.0091
H41.08202.12462.74361.85263.08312.51793.6413
H51.07832.10263.40131.85262.43193.69354.1191
H62.11061.08372.08493.08312.43192.94592.3329
H72.62792.03661.01072.51793.69352.94591.6691
H83.24652.03911.00913.64134.11912.33291.6691

picture of aminoethene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N3 125.815 C1 C2 H6 120.372
C2 C1 H4 121.872 C2 C1 H5 120.029
C2 N3 H7 114.436 C2 N3 H8 114.784
N3 C2 H6 113.649 H4 C1 H5 118.089
H7 N3 H8 111.451
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability